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Acetophenone-13C8

CAT: 0804-HY-W750064-05Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W750064-05Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Acetophenone-13C8 (1-Phenylethan-1-One-13C8) is the 13C-labeled Acetophenone. Acetophenone (1-Phenylethan-1-One) is an organic compound with simple structure. Acetophenone can be bioreduced to phenylethanol (PEA)[2].
CAS Number
1173022-59-7
Product Name Alternative
1-Phenylethan-1-One-13C8
UNSPSC
12352005
Target
Drug Intermediate; Fungal; Isotope-Labeled Compounds
Related Pathways
Anti-infection; Others
Field of Research
Others
Smiles
[H][13C]1=[13C]([13C]([H])=[13C]([13C]([H])=[13C]1[H])[H])[13C]([13CH3])=O
Molecular Formula
13C8H8O
Molecular Weight
128.09
References & Citations
[1]Żymańczyk-Duda E, et al. Reductive capabilities of different cyanobacterial strains towards acetophenone as a model substrate - Prospect of applications for chiral building blocks synthesis. Bioorg Chem. 2019 Feb 25. pii: S0045-2068 (18) 31467-6.|[2]Rogers R S, et al. Acetophenone tolerance, chemical adaptation, and residual bioreductive capacity of non-fermenting baker’s yeast (Saccharomyces cerevisiae) during sequential reactor cycles. Journal of Industrial Microbiology and Biotechnology, 1999, 22 (2) : 108-114.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Acetophenone-13C8
CAS Number1173022-59-7
PubChem CID71309115
IUPAC Name1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(1,2-13C2)ethanone
Molecular FormulaC8H8O
Molecular Weight128.090
XLogP1.6
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity101
SMILES
[13CH3][13C](=O)[13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1
InChI
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1
InChIKey
KWOLFJPFCHCOCG-LLXNCONNSA-N
Chemical Structure
2D Structure
2D structure of Acetophenone-13C8
CAS: 1173022-59-7
CID: 71309115
Formula: C8H8O
MW: 128.090
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.090
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass128.08435356
Monoisotopic Mass128.08435356
Topological Polar Surface Area17.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity101
Isotope Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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